methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H15ClN2O2 — CID 102123810

IUPACmethyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1[C@H](c1ccc(Cl)nc1)C2
InChIInChI=1S/C13H15ClN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyMTBXKSJYQUUYAQ-VWYCJHECSA-N
MW266.73 g/mol
LogP2.82
Rot. Bonds1

About methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 102123810) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID102123810
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Namemethyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1[C@@H]2CC[C@H]1[C@H](c1ccc(Cl)nc1)C2
InChIInChI=1S/C13H15ClN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m1/s1
InChIKeyMTBXKSJYQUUYAQ-VWYCJHECSA-N
XLogP2.82
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 102123810) is methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is COC(=O)N1[C@@H]2CC[C@H]1[C@H](c1ccc(Cl)nc1)C2.
What is the InChIKey of methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MTBXKSJYQUUYAQ-VWYCJHECSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 266.73 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 102123810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).